| SpectraBase Spectrum ID |
1hWWo1BJdL7 |
| Name |
Cer 9:1;2O/36:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
687.652945598 u |
| Formula |
C45H85NO3 |
| InChI |
InChI=1S/C45H85NO3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-45(49)46-43(42-47)44(48)40-38-8-6-4-2/h12-13,15-16,38,40,43-44,47-48H,3-11,14,17-37,39,41-42H2,1-2H3,(H,46,49)/b13-12-,16-15-,40-38+ |
| InChIKey |
NRHGMQHMHYZZJM-AEANUXOPNA-N |
| Ion Polarity |
N |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+HCOO]- |
| SMILES |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
